engleski

A Differential Binding Affinity to PFL Between Substrate Pyruvate and Inhibitor Oxamate from Thermodynamic Cycle

Thermodynamic cycle was used to calculate free energy difference for binding of substrate pyruvate to Pyruvate Formate-Lyase and that of known inhibitor oxamate. "Alchemical" approach of converting pyruvate to oxamate was used and the final number was obtained using thermodynamic integration method.

PFL; binding affinity; thermodynamic integration; pyruvate; oxamate

nije evidentirano